7-fluoro-1-benzothiophene-2-carbonitrile

C9H4FNS — CID 82653819

IUPAC7-fluoro-1-benzothiophene-2-carbonitrile
SMILESN#Cc1cc2cccc(F)c2s1
InChIInChI=1S/C9H4FNS/c10-8-3-1-2-6-4-7(5-11)12-9(6)8/h1-4H
InChIKeyDIMGGWIZMZCDHG-UHFFFAOYSA-N
MW177.20 g/mol
LogP2.91
Rot. Bonds

About 7-fluoro-1-benzothiophene-2-carbonitrile

7-fluoro-1-benzothiophene-2-carbonitrile (PubChem CID 82653819) has the molecular formula C9H4FNS and a molecular weight of 177.20 g/mol. Its IUPAC name is 7-fluoro-1-benzothiophene-2-carbonitrile.

Molecular Properties

Compound Name7-fluoro-1-benzothiophene-2-carbonitrile
PubChem CID82653819
Molecular FormulaC9H4FNS
Molecular Weight177.20 g/mol
Exact Mass177.00
IUPAC Name7-fluoro-1-benzothiophene-2-carbonitrile
SMILESN#Cc1cc2cccc(F)c2s1
InChIInChI=1S/C9H4FNS/c10-8-3-1-2-6-4-7(5-11)12-9(6)8/h1-4H
InChIKeyDIMGGWIZMZCDHG-UHFFFAOYSA-N
XLogP2.91
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1-benzothiophene-2-carbonitrile?
The IUPAC name of 7-fluoro-1-benzothiophene-2-carbonitrile (CID 82653819) is 7-fluoro-1-benzothiophene-2-carbonitrile.
What is the SMILES notation for 7-fluoro-1-benzothiophene-2-carbonitrile?
The canonical SMILES for 7-fluoro-1-benzothiophene-2-carbonitrile is N#Cc1cc2cccc(F)c2s1.
What is the InChIKey of 7-fluoro-1-benzothiophene-2-carbonitrile?
The InChIKey is DIMGGWIZMZCDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4FNS/c10-8-3-1-2-6-4-7(5-11)12-9(6)8/h1-4H.
What are the key properties of 7-fluoro-1-benzothiophene-2-carbonitrile?
7-fluoro-1-benzothiophene-2-carbonitrile has a molecular weight of 177.20 g/mol, XLogP of 2.91, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1-benzothiophene-2-carbonitrile is sourced from PubChem (CID 82653819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).